Vibrational Spectral Analysis, HOMO-LUMO plot and Electrostatic Potential Surface Map of Dimethylisophthalate
International Journal of Science and Research (IJSR)

International Journal of Science and Research (IJSR)
www.ijsr.net | Open Access | Fully Refereed | Peer Reviewed International Journal

ISSN: 2319-7064



Downloads: 145 | Weekly Hits: ⮙1

Research Paper | Physics Science | India | Volume 7 Issue 7, July 2018

Vibrational Spectral Analysis, HOMO-LUMO plot and Electrostatic Potential Surface Map of Dimethylisophthalate

R. Gopala Krishnamani, V. Balachandran

The FT-IR and FT-Raman spectra of dimethylisophthalate have been recorded in the region 4000-400 cm-1 and 3500-100 cm-1 respectively. Optimized geometrical structure and harmonic vibrational frequencies have been computed by the B3LYP density functional levels using 6-31G (d, p) and 6-311++G (d, p) basis sets. The observed FT-IR and FT-Raman vibrational frequencies are analyzed. The geometries and normal modes of vibration obtained from DFT method are in good agreement with the experimental data. The charge transfer occurring in the molecule between HOMO and LUMO energies, frontier energy gap, the molecular electrostatic potential have been were calculated and analyzed.

Keywords: Vibrational spectra, HOMO-LUMO, MEP, dimethylisophthalate

Edition: Volume 7 Issue 7, July 2018

Pages: 842 - 847

Share this Article

How to Cite this Article?

R. Gopala Krishnamani, V. Balachandran, "Vibrational Spectral Analysis, HOMO-LUMO plot and Electrostatic Potential Surface Map of Dimethylisophthalate", International Journal of Science and Research (IJSR), https://www.ijsr.net/search_index_results_paperid.php?id=ART201960, Volume 7 Issue 7, July 2018, 842 - 847

Enter Your Registered Email Address





Similar Articles with Keyword 'Vibrational spectra'

Downloads: 106 | Weekly Hits: ⮙1

Research Proposals or Synopsis, Physics Science, India, Volume 5 Issue 8, August 2016

Pages: 1634 - 1644

Vibrational Spectra and Structural Properties of 2,2,6,6-Tetramethyl Piperidone by Density Functional Theory

G. Mahalakshmi, K. Revathi, V. Balachandran

Share this Article

Downloads: 116 | Weekly Hits: ⮙5

Research Paper, Physics Science, India, Volume 7 Issue 9, September 2018

Pages: 1144 - 1149

FT-Raman and FTIR Spectroscopic Investigation, First Hyper Polarizability, Homo-Lumo Analysis of P-Fluorobenzonitrile (PFBN)

S. Aslin, D. Usha, M.Amalnathan

Share this Article

Downloads: 119 | Monthly Hits: ⮙10

Research Paper, Physics Science, India, Volume 6 Issue 1, January 2017

Pages: 1683 - 1692

Vibrational Spectra (FT-IR, FT-Raman and NMR) of 1, 5-Difluoro-2,4-dinitrobenzene based on Density Functional Calculations

S. Seshadri, M. Padmavathy

Share this Article

Downloads: 139 | Weekly Hits: ⮙4 | Monthly Hits: ⮙13

Research Paper, Physics Science, India, Volume 7 Issue 12, December 2018

Pages: 1198 - 1202

DFT Study of 3-Methyl Pyridinium Picrate

S. N. Saravanamoorthy

Share this Article

Downloads: 141 | Weekly Hits: ⮙3 | Monthly Hits: ⮙13

Research Proposals or Synopsis, Physics Science, India, Volume 5 Issue 9, September 2016

Pages: 902 - 918

Determination of Structural and Vibrational Spectroscopic Properties of 4-Amino-2, 2, 6, 6-tetramethylpiperidine using FT-IR and FT-Raman Experimental Techniques and Quantum Chemical Calculations

G. Mahalakshmi, R. Suganya, V. Balachandran

Share this Article

Similar Articles with Keyword 'HOMO-LUMO'

Downloads: 112 | Monthly Hits: ⮙11

Research Paper, Physics Science, India, Volume 7 Issue 4, April 2018

Pages: 1146 - 1160

Combined Spectroscopic and DFT Studies of Pyridoxine

R. Padmavathi, S. Gunasekaran, B. Rajamannan

Share this Article

Downloads: 111 | Weekly Hits: ⮙1 | Monthly Hits: ⮙9

Research Paper, Physics Science, India, Volume 6 Issue 11, November 2017

Pages: 2256 - 2269

Quantum Chemical Calculations and Experimental Studies on 2(2, 3-dimethylphenyl) Amino Benzoic Acid

R. Padmavathi, S. Gunasekaran, B. Rajamannan, G. R. Ramkumar, G. Sankari, S. Muthu

Share this Article

Downloads: 106 | Weekly Hits: ⮙1

Research Proposals or Synopsis, Physics Science, India, Volume 5 Issue 8, August 2016

Pages: 1634 - 1644

Vibrational Spectra and Structural Properties of 2,2,6,6-Tetramethyl Piperidone by Density Functional Theory

G. Mahalakshmi, K. Revathi, V. Balachandran

Share this Article

Downloads: 116 | Weekly Hits: ⮙5

Research Paper, Physics Science, India, Volume 7 Issue 9, September 2018

Pages: 1144 - 1149

FT-Raman and FTIR Spectroscopic Investigation, First Hyper Polarizability, Homo-Lumo Analysis of P-Fluorobenzonitrile (PFBN)

S. Aslin, D. Usha, M.Amalnathan

Share this Article

Downloads: 118 | Weekly Hits: ⮙1 | Monthly Hits: ⮙11

Research Paper, Physics Science, India, Volume 6 Issue 9, September 2017

Pages: 1635 - 1639

Theoretical Study of (RS) - (4-fluorophenyl) (pyridine-2yl) methanol using Density Functional Theory

Sanjeev Kumar Trivedi, C. K. Dixit

Share this Article

Similar Articles with Keyword 'MEP'

Downloads: 112 | Monthly Hits: ⮙11

Research Paper, Physics Science, India, Volume 7 Issue 4, April 2018

Pages: 1146 - 1160

Combined Spectroscopic and DFT Studies of Pyridoxine

R. Padmavathi, S. Gunasekaran, B. Rajamannan

Share this Article

Downloads: 111 | Weekly Hits: ⮙1 | Monthly Hits: ⮙9

Research Paper, Physics Science, India, Volume 6 Issue 11, November 2017

Pages: 2256 - 2269

Quantum Chemical Calculations and Experimental Studies on 2(2, 3-dimethylphenyl) Amino Benzoic Acid

R. Padmavathi, S. Gunasekaran, B. Rajamannan, G. R. Ramkumar, G. Sankari, S. Muthu

Share this Article

Downloads: 145 | Weekly Hits: ⮙1

Research Paper, Physics Science, India, Volume 7 Issue 7, July 2018

Pages: 842 - 847

Vibrational Spectral Analysis, HOMO-LUMO plot and Electrostatic Potential Surface Map of Dimethylisophthalate

R. Gopala Krishnamani, V. Balachandran

Share this Article



Top